5-Methylheptan-3-one
PubChem CID: 7822
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| Compound Synonyms | 5-Methylheptan-3-one, 5-METHYL-3-HEPTANONE, 541-85-5, 3-Heptanone, 5-methyl-, Ethyl 2-methylbutyl ketone, Ethyl sec-amyl ketone, 3-Methyl-5-heptanone, 2-Methylbutyl ethyl ketone, DTXSID9047047, 9RQ13D247K, NSC-100734, EINECS 208-793-7, NSC 100734, BRN 0506345, UNII-9RQ13D247K, starbld0016504, 5-Methylheptanone-(3), EC 208-793-7, 4-01-00-03344 (Beilstein Handbook Reference), SCHEMBL104058, DTXCID7027047, CHEBI:195858, WLN: 2Y1&1V2, 5-METHYL-3-HEPTANONE [MI], Tox21_303912, BBL011426, LMFA12000112, MFCD00009340, NSC100734, STL146533, AKOS000121337, AKOS016843699, (+/-)-5-METHYL-3-HEPTANONE, 5-Methyl-3-heptanone, >=94% (GC), NCGC00357162-01, CAS-541-85-5, VS-02946, DB-052510, M0335, NS00007462, EN300-17630, InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCC=O)CC))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 5-methylheptan-3-one is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 5-methylheptan-3-one is considered to be an oxygenated hydrocarbon lipid molecule. 5-methylheptan-3-one is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 5-methylheptan-3-one can be found in peppermint, which makes 5-methylheptan-3-one a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylheptan-3-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSBKJPTZCVYXSD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -1.678 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.871 |
| Synonyms | 2-Methylbutyl ethyl ketone, 3-Methyl-5-heptanone, 5-Methyl-3-heptanone, 5-Methyl-heptan-3-one, 5-Methylheptan-3-one, Ethyl 2-methylbutyl ketone, Ethyl isoamyl ketone, Ethyl sec-amyl ketone, 5-methyl-3 -heptanone, 5-methyl-3-heptanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 5-Methylheptan-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7695329999999998 |
| Inchi | InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 |
| Smiles | CCC(C)CC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
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FOUND_INto/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728 - 4. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1168321 - 5. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217 - 7. Outgoing r'ship
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FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 12. Outgoing r'ship
FOUND_INto/from Thymus Praecox (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700624 - 13. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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